N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine

C10H15BrClNS — CID 106121901

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine
SMILESCC(Cl)CCCNCc1ccc(Br)s1
InChIInChI=1S/C10H15BrClNS/c1-8(12)3-2-6-13-7-9-4-5-10(11)14-9/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyIMKYPTOFQNCQRQ-UHFFFAOYSA-N
MW296.66 g/mol
LogP4.01
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine

N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine (PubChem CID 106121901) has the molecular formula C10H15BrClNS and a molecular weight of 296.66 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine
PubChem CID106121901
Molecular FormulaC10H15BrClNS
Molecular Weight296.66 g/mol
Exact Mass294.98
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine
SMILESCC(Cl)CCCNCc1ccc(Br)s1
InChIInChI=1S/C10H15BrClNS/c1-8(12)3-2-6-13-7-9-4-5-10(11)14-9/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyIMKYPTOFQNCQRQ-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
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CID 106844681
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 61484771
N-[(5-bromothiophen-2-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923022
N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine
CID 115656497
N-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63983195
N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658161
2-methyl-5-[(5-methylthiophen-2-yl)methylamino]pentan-1-ol
CID 103859564
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine (CID 106121901) is N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine is CC(Cl)CCCNCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine?
The InChIKey is IMKYPTOFQNCQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrClNS/c1-8(12)3-2-6-13-7-9-4-5-10(11)14-9/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine?
N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine has a molecular weight of 296.66 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine is sourced from PubChem (CID 106121901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).